Download MendeleyHuman Carbonic Anhydrase II in complex with biguanide derivative inhibitor 1-carbamimidamido-N-[(4 sulfamoylphenyl)methyl]methanimidamide
Baroni, C., Ferraroni, M.To be published.
8ROU
Human Carbonic Anhydrase II in complex with biguanide derivative inhibitor 1-carbamimidamido-N-[(4 sulfamoylphenyl)methyl]methanimidamide
- PDB DOI: https://doi.org/10.2210/pdb8ROU/pdb
- Classification: LYASE
- Organism(s): Homo sapiens
- Expression System: Escherichia coli
- Mutation(s): No
- Deposited: 2024-01-12 Released: 2025-01-29
- Funding Organization(s): European Union (EU)
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 1.08 ?
- R-Value Free: 0.152 (Depositor), 0.155 (DCC)
- R-Value Work: 0.130 (Depositor), 0.137 (DCC)
- R-Value Observed: 0.131 (Depositor)
Starting Model: experimental
View more details
This is version 1.0 of the entry. See complete history.
Literature
To be published.
Macromolecules
Find similar proteins by:
(by identity cutoff) | 3D Structure
Entity ID: 1 | |||||
|---|---|---|---|---|---|
| Molecule | Chains | Sequence Length | Organism | Details | Image |
| Carbonic anhydrase 2 | 260 | Homo sapiens | Mutation(s): 0 Gene Names: CA2 EC: 4.2.1.1 (PDB Primary Data), 4.2.1.69 (UniProt) |  | |
UniProt & NIH Common Fund Data Resources | |||||
Find proteins for P00918 (Homo sapiens) Explore P00918 Go to UniProtKB: P00918 | |||||
PHAROS: P00918 GTEx: ENSG00000104267 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | P00918 | ||||
Sequence AnnotationsExpand | |||||
| |||||
Small Molecules
| Ligands 4 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| PE3 Query on PE3 | D [auth A] | 3,6,9,12,15,18,21,24,27,30,33,36,39-TRIDECAOXAHENTETRACONTANE-1,41-DIOL C28 H58 O15 ILLKMACMBHTSHP-UHFFFAOYSA-N |  | ||
| A1H15 (Subject of Investigation/LOI) Query on A1H15 | C [auth A] | 1-carbamimidoyl-3-[(4-sulfamoylphenyl)methyl]guanidine C9 H14 N6 O2 S ANGRTLKLSBCWDK-UHFFFAOYSA-N |  | ||
| 1PE Query on 1PE | E [auth A] | PENTAETHYLENE GLYCOL C10 H22 O6 JLFNLZLINWHATN-UHFFFAOYSA-N |  | ||
| ZN Query on ZN | B [auth A] | ZINC ION Zn PTFCDOFLOPIGGS-UHFFFAOYSA-N |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 1.08 ?
- R-Value Free: 0.152 (Depositor), 0.155 (DCC)
- R-Value Work: 0.130 (Depositor), 0.137 (DCC)
- R-Value Observed: 0.131 (Depositor)
Space Group: P 1 21 1
Unit Cell:
| Length ( ? ) | Angle ( ? ) |
|---|---|
| a = 42.28 | α = 90 |
| b = 41.09 | β = 104.2 |
| c = 72.29 | γ = 90 |
| Software Name | Purpose |
|---|---|
| REFMAC | refinement |
| XSCALE | data scaling |
| XDS | data reduction |
| REFMAC | phasing |
Entry History & Funding Information
Deposition Data
- Released Date: 2025-01-29 Deposition Author(s): Baroni, C., Ferraroni, M.
| Funding Organization | Location | Grant Number |
|---|---|---|
| European Union (EU) | European Union | -- |
Revision History (Full details and data files)
- Version 1.0: 2025-01-29
Type: Initial release
